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We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…

The fluctuation dissipation theorem (FDT) is the basis for a microscopic description of the interaction between electromagnetic radiation and matter.By assuming the electromagnetic radiation in thermal equilibrium and the interaction in the…

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

We conducted three-dimensional lattice simulations to study the density perturbation and gravitational waves (GWs) during first-order phase transition (FOPT). We find that for phase transition strength $\alpha > 1$, the forward motion of…

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…

Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…

First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

We have developed a precise dictionary between the spectrum of primordial density fluctuations and the parameters of the effective field theory (EFT) of inflation that determine the primordial power spectrum (PPS). At lowest order the EFT…

We describe a density-functional method which aims at computing the ground state electron density and the spectral function at the same time. One basic ingredient of our method is the construction of the spectral function from the first…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

The flexoelectric effect refers to polarization induced in an insulator when a strain gradient is applied. We have developed a first-principles methodology based on density-functional perturbation theory to calculate the elements of the…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

Dynamic models, particularly rate-dependent models, have proven effective in capturing the key phenomenological features of frictional processes, whilst also possessing important mathematical properties that facilitate the design of control…